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{
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"results": [
{
"id": "mp-766855",
"created_at": "2022-09-04T14:44:46.223159Z",
"structure_string": "Ba2 H18 I2 O10\n1.0\n6.372956 0.000000 0.000000\n2.369148 7.821870 0.000000\n0.027448 0.004597 8.173040\nBa H I O\n2 18 2 10\ndirect\n0.672394 0.222828 0.466963 Ba\n0.327606 0.777172 0.533037 Ba\n0.988491 0.911255 0.224452 H\n0.859662 0.816128 0.334899 H\n0.796241 0.822286 0.657003 H\n0.969480 0.332911 0.207658 H\n0.818432 0.559565 0.666382 H\n0.822323 0.550368 0.327977 H\n0.628707 0.958549 0.767215 H\n0.654684 0.682924 0.210254 H\n0.660436 0.483905 0.775029 H\n0.339564 0.516095 0.224971 H\n0.345316 0.317076 0.789746 H\n0.371293 0.041451 0.232785 H\n0.177677 0.449632 0.672023 H\n0.181568 0.440435 0.333618 H\n0.030520 0.667089 0.792342 H\n0.203759 0.177714 0.342997 H\n0.140338 0.183872 0.665101 H\n0.011509 0.088745 0.775548 H\n0.667408 0.214169 0.999345 I\n0.332592 0.785831 0.000655 I\n0.939199 0.905859 0.337986 O\n0.990673 0.353636 0.323873 O\n0.658792 0.923952 0.652430 O\n0.718033 0.671541 0.321447 O\n0.684627 0.512031 0.661080 O\n0.315373 0.487969 0.338920 O\n0.281967 0.328459 0.678553 O\n0.341208 0.076048 0.347570 O\n0.009327 0.646364 0.676127 O\n0.060801 0.094141 0.662014 O\n",
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"elements": [
"Ba",
"H",
"I",
"O"
],
"chemical_system": "Ba-H-I-O",
"density": 2.8799669664194565,
"density_atomic": 0.07854433013636532,
"volume": 407.41323968824946,
"volume_molar": 7.6671871152820525,
"formula_full": "Ba2 H18 I2 O10",
"formula_reduced": "BaH9IO5",
"formula_anonymous": "ABC5D9",
"energy": -164.92960433000002,
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"updated_at": "2021-11-28T01:36:45.155000Z",
"spacegroup": 2
},
{
"id": "mp-1177369",
"created_at": "2022-09-04T14:44:45.327182Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.173287 0.000000 0.000000\n2.544835 4.571988 0.000000\n2.119471 1.798683 10.722830\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.398729 0.532129 0.836307 Li\n0.100818 0.967580 0.664633 Li\n0.901071 0.032620 0.334612 Li\n0.602582 0.464656 0.163964 Li\n0.720755 0.865656 0.883135 Mn\n0.777288 0.635932 0.618013 Mn\n0.222903 0.362215 0.382482 Mn\n0.278782 0.141196 0.117958 Fe\n0.061076 0.204037 0.869998 B\n0.438352 0.296359 0.631488 B\n0.561505 0.704130 0.367746 B\n0.937511 0.796669 0.130658 B\n0.803538 0.464373 0.837297 O\n0.287423 0.220322 0.915465 O\n0.101132 0.934008 0.852207 O\n0.696437 0.036460 0.663447 O\n0.398072 0.566636 0.648568 O\n0.211743 0.279398 0.586421 O\n0.788988 0.719784 0.412806 O\n0.600452 0.433717 0.350899 O\n0.303520 0.963934 0.336239 O\n0.909122 0.061279 0.147452 O\n0.702490 0.786457 0.089048 O\n0.195711 0.530455 0.159158 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.166708847905589,
"density_atomic": 0.09463028903371225,
"volume": 253.61858496965965,
"volume_molar": 6.363861741830462,
"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -188.76646259,
"energy_per_atom": -7.8652692745833335,
"energy_above_hull": null,
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"energy_uncorrected": -173.26246259,
"band_gap": 2.9568,
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"is_magnetic": true,
"total_magnetization": 18.9998364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.758000Z",
"spacegroup": 1
},
{
"id": "mp-671855",
"created_at": "2022-09-04T14:44:28.330948Z",
"structure_string": "K16 Nb16 Cl96\n1.0\n7.022944 0.000000 -0.129430\n0.000000 22.486065 0.000000\n-0.022392 0.000000 23.820546\nK Nb Cl\n16 16 96\ndirect\n0.262368 0.170771 0.837045 K\n0.751001 0.465325 0.066103 K\n0.748999 0.965325 0.433897 K\n0.751228 0.468106 0.568436 K\n0.248772 0.531894 0.431564 K\n0.248999 0.534675 0.933897 K\n0.737632 0.829229 0.162955 K\n0.251228 0.031894 0.068436 K\n0.251001 0.034675 0.566103 K\n0.250707 0.898893 0.298761 K\n0.749293 0.101107 0.701239 K\n0.249293 0.398893 0.201239 K\n0.237632 0.670771 0.662955 K\n0.750707 0.601107 0.798761 K\n0.762368 0.329229 0.337045 K\n0.748772 0.968106 0.931564 K\n0.248665 0.490051 0.751852 Nb\n0.253717 0.859749 0.482067 Nb\n0.751335 0.509949 0.248148 Nb\n0.748665 0.009949 0.251852 Nb\n0.746283 0.140251 0.517933 Nb\n0.750764 0.141603 0.018048 Nb\n0.749236 0.641603 0.481952 Nb\n0.244273 0.726044 0.224595 Nb\n0.753717 0.640251 0.982067 Nb\n0.246283 0.359749 0.017933 Nb\n0.250764 0.358397 0.518048 Nb\n0.249236 0.858397 0.981952 Nb\n0.755727 0.273956 0.775405 Nb\n0.744273 0.773956 0.724595 Nb\n0.251335 0.990051 0.748148 Nb\n0.255727 0.226044 0.275405 Nb\n0.503522 0.024866 0.810221 Cl\n0.753434 0.232355 0.474618 Cl\n0.007073 0.604376 0.040549 Cl\n0.990781 0.104600 0.954437 Cl\n0.253434 0.267645 0.974618 Cl\n0.976177 0.669567 0.913675 Cl\n0.249449 0.636014 0.272832 Cl\n0.507073 0.895624 0.540549 Cl\n0.531320 0.595756 0.044258 Cl\n0.492622 0.335889 0.584399 Cl\n0.240205 0.459792 0.065368 Cl\n0.009219 0.895400 0.045563 Cl\n0.740205 0.040208 0.565368 Cl\n0.488885 0.893856 0.049401 Cl\n0.483482 0.800921 0.665099 Cl\n0.504726 0.336697 0.080247 Cl\n0.254095 0.961589 0.945064 Cl\n0.000739 0.969592 0.683009 Cl\n0.523823 0.169567 0.586325 Cl\n0.516518 0.199079 0.334901 Cl\n0.011115 0.393856 0.450599 Cl\n0.248944 0.396380 0.713263 Cl\n0.490147 0.834642 0.918417 Cl\n0.524678 0.732282 0.789520 Cl\n0.976091 0.971940 0.186572 Cl\n0.748944 0.103620 0.213263 Cl\n0.007378 0.835889 0.915601 Cl\n0.009853 0.334642 0.581583 Cl\n0.492927 0.104376 0.459451 Cl\n0.746817 0.907155 0.292257 Cl\n0.019728 0.466336 0.820320 Cl\n0.737306 0.673888 0.678618 Cl\n0.468680 0.404244 0.955742 Cl\n0.023909 0.028060 0.813428 Cl\n0.988885 0.606144 0.549401 Cl\n0.476091 0.528060 0.686572 Cl\n0.961377 0.804672 0.655978 Cl\n0.504999 0.764296 0.279971 Cl\n0.538623 0.304672 0.844022 Cl\n0.253442 0.265707 0.476178 Cl\n0.753442 0.234293 0.976178 Cl\n0.992927 0.395624 0.959451 Cl\n0.751056 0.603620 0.286737 Cl\n0.995274 0.836697 0.419753 Cl\n0.495001 0.235704 0.720029 Cl\n0.038623 0.195328 0.344022 Cl\n0.500739 0.530408 0.183009 Cl\n0.983482 0.699079 0.165099 Cl\n-0.000739 0.030408 0.316991 Cl\n0.499261 0.469592 0.816991 Cl\n0.754095 0.538411 0.445064 Cl\n0.246566 0.767645 0.525382 Cl\n0.519728 0.033664 0.320320 Cl\n0.237306 0.826112 0.178618 Cl\n0.992622 0.164111 0.084399 Cl\n0.251056 0.896380 0.786737 Cl\n0.750551 0.363986 0.727168 Cl\n0.475322 0.267718 0.210480 Cl\n0.004999 0.735704 0.779971 Cl\n0.496478 0.975134 0.189779 Cl\n0.762694 0.173888 0.821382 Cl\n0.968680 0.095756 0.455742 Cl\n0.490781 0.395400 0.454437 Cl\n0.246817 0.592845 0.792257 Cl\n0.509219 0.604600 0.545563 Cl\n0.509853 0.165358 0.081583 Cl\n0.024678 0.767718 0.289520 Cl\n0.990147 0.665358 0.418417 Cl\n0.980272 0.533664 0.179680 Cl\n0.031320 0.904244 0.544258 Cl\n0.253183 0.092845 0.707743 Cl\n0.995001 0.264296 0.220029 Cl\n0.004726 0.163303 0.580247 Cl\n0.246558 0.765707 0.023822 Cl\n0.476177 0.830433 0.413675 Cl\n0.259795 0.959792 0.434632 Cl\n0.250551 0.136014 0.227168 Cl\n0.003522 0.475134 0.310221 Cl\n0.523909 0.471940 0.313428 Cl\n0.480272 0.966336 0.679680 Cl\n0.753183 0.407155 0.207743 Cl\n0.996478 0.524866 0.689779 Cl\n0.975322 0.232282 0.710480 Cl\n0.511115 0.106144 0.950599 Cl\n0.495274 0.663303 0.919753 Cl\n0.507378 0.664111 0.415601 Cl\n0.023823 0.330433 0.086325 Cl\n0.461377 0.695328 0.155978 Cl\n0.759795 0.540208 0.934632 Cl\n0.749449 0.863986 0.772832 Cl\n0.746566 0.732355 0.025382 Cl\n0.262694 0.326112 0.321382 Cl\n0.016518 0.300921 0.834901 Cl\n0.245905 0.461589 0.554936 Cl\n0.746558 0.734293 0.523822 Cl\n0.745905 0.038411 0.054936 Cl\n",
"nsites": 128,
"nelements": 3,
"elements": [
"K",
"Nb",
"Cl"
],
"chemical_system": "Cl-K-Nb",
"density": 2.4347932128520338,
"density_atomic": 0.034027740685596185,
"volume": 3761.636753455745,
"volume_molar": 17.69773907601556,
"formula_full": "K16 Nb16 Cl96",
"formula_reduced": "KNbCl6",
"formula_anonymous": "ABC6",
"energy": -599.05848024,
"energy_per_atom": -4.680144376875,
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"energy_uncorrected": -540.11448024,
"band_gap": 1.9325,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:36.385000Z",
"spacegroup": 14
},
{
"id": "mp-1195449",
"created_at": "2022-09-04T14:44:48.008187Z",
"structure_string": "Rb14 Nd22 Te24 Br32 O72\n1.0\n-16.314767 0.000000 0.000000\n-0.000000 16.314767 0.000000\n8.157384 -8.157384 -13.453297\nRb Nd Te Br O\n14 22 24 32 72\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.382393 0.117607 -0.000000 Rb\n0.617607 0.882393 -0.000000 Rb\n0.117607 0.617607 1.000000 Rb\n0.882393 0.382393 0.000000 Rb\n0.377089 0.630666 0.000000 Rb\n0.622911 0.369334 1.000000 Rb\n0.122911 0.130666 0.000000 Rb\n0.877089 0.869334 1.000000 Rb\n0.369334 0.377089 1.000000 Rb\n0.630666 0.622911 0.000000 Rb\n0.869334 0.122911 1.000000 Rb\n0.130666 0.877089 0.000000 Rb\n0.750000 0.750000 0.500000 Nd\n0.250000 0.250000 0.500000 Nd\n0.516812 0.016812 0.278376 Nd\n0.761564 0.261564 0.278376 Nd\n0.261564 0.516812 0.278376 Nd\n0.016812 0.761564 0.278376 Nd\n0.483188 0.983188 0.721624 Nd\n0.238436 0.738436 0.721624 Nd\n0.738436 0.483188 0.721624 Nd\n0.983188 0.238436 0.721624 Nd\n0.750000 0.004493 0.500000 Nd\n0.750000 0.495507 0.500000 Nd\n0.250000 0.504493 0.500000 Nd\n0.250000 0.995507 0.500000 Nd\n0.495507 0.750000 0.500000 Nd\n0.004493 0.750000 0.500000 Nd\n0.995507 0.250000 0.500000 Nd\n0.504493 0.250000 0.500000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.500000 Nd\n0.000000 -0.000000 0.500000 Nd\n0.536478 0.801345 0.317317 Te\n0.780839 0.515972 0.317317 Te\n0.280839 0.301345 0.317317 Te\n0.036478 0.015972 0.317317 Te\n0.515972 0.536478 0.317317 Te\n0.801345 0.780839 0.317317 Te\n0.015972 0.280839 0.317317 Te\n0.301345 0.036478 0.317317 Te\n0.463522 0.198655 0.682683 Te\n0.219161 0.484028 0.682683 Te\n0.719161 0.698655 0.682683 Te\n0.963522 0.984028 0.682683 Te\n0.484028 0.463522 0.682683 Te\n0.198655 0.219161 0.682683 Te\n0.984028 0.719161 0.682683 Te\n0.698655 0.963522 0.682683 Te\n0.711192 0.211192 0.659050 Te\n0.947858 0.447858 0.659050 Te\n0.447858 0.711192 0.659050 Te\n0.211192 0.947858 0.659050 Te\n0.288808 0.788808 0.340950 Te\n0.052142 0.552142 0.340950 Te\n0.552142 0.288808 0.340950 Te\n0.788808 0.052142 0.340950 Te\n0.581754 0.081754 0.163508 Br\n0.081754 0.581754 0.163508 Br\n0.418246 0.918246 0.836492 Br\n0.918246 0.418246 0.836492 Br\n0.572493 0.835311 0.156630 Br\n0.584137 0.321319 0.156630 Br\n0.084137 0.335311 0.156630 Br\n0.072493 0.821319 0.156630 Br\n0.321319 0.572493 0.156630 Br\n0.835311 0.584137 0.156630 Br\n0.821319 0.084137 0.156630 Br\n0.335311 0.072493 0.156630 Br\n0.427507 0.164689 0.843370 Br\n0.415863 0.678681 0.843370 Br\n0.915863 0.664689 0.843370 Br\n0.927507 0.178681 0.843370 Br\n0.678681 0.427507 0.843370 Br\n0.164689 0.415863 0.843370 Br\n0.178681 0.915863 0.843370 Br\n0.664689 0.927507 0.843370 Br\n0.579023 0.579023 0.158046 Br\n0.079023 0.079023 0.158046 Br\n0.420977 0.420977 0.841954 Br\n0.920977 0.920977 0.841954 Br\n0.334582 0.834582 0.160904 Br\n0.826321 0.326321 0.160904 Br\n0.326321 0.334582 0.160904 Br\n0.834582 0.826321 0.160904 Br\n0.665418 0.165418 0.839096 Br\n0.173679 0.673679 0.839096 Br\n0.673679 0.665418 0.839096 Br\n0.165418 0.173679 0.839096 Br\n0.559380 0.937467 0.369876 O\n0.810496 0.432409 0.369876 O\n0.310496 0.437467 0.369876 O\n0.059380 0.932409 0.369876 O\n0.432409 0.559380 0.369876 O\n0.937467 0.810496 0.369876 O\n0.932409 0.310496 0.369876 O\n0.437467 0.059380 0.369876 O\n0.440620 0.062533 0.630124 O\n0.189504 0.567591 0.630124 O\n0.689504 0.562533 0.630124 O\n0.940620 0.067591 0.630124 O\n0.567591 0.440620 0.630124 O\n0.062533 0.189504 0.630124 O\n0.067591 0.689504 0.630124 O\n0.562533 0.940620 0.630124 O\n0.669869 0.824895 0.402989 O\n0.733120 0.578094 0.402989 O\n0.233120 0.324895 0.402989 O\n0.169869 0.078094 0.402989 O\n0.578094 0.669869 0.402989 O\n0.824895 0.733120 0.402989 O\n0.078094 0.233120 0.402989 O\n0.324895 0.169869 0.402989 O\n0.330131 0.175105 0.597011 O\n0.266880 0.421906 0.597011 O\n0.766880 0.675105 0.597011 O\n0.830131 0.921906 0.597011 O\n0.421906 0.330131 0.597011 O\n0.175105 0.266880 0.597011 O\n0.921906 0.766880 0.597011 O\n0.675105 0.830131 0.597011 O\n0.812566 0.182047 0.632114 O\n0.819547 0.450066 0.632114 O\n0.319547 0.682047 0.632114 O\n0.312566 0.950066 0.632114 O\n0.450066 0.812566 0.632114 O\n0.182047 0.819547 0.632114 O\n0.950066 0.319547 0.632114 O\n0.682047 0.312566 0.632114 O\n0.187434 0.817953 0.367886 O\n0.180453 0.549934 0.367886 O\n0.680453 0.317953 0.367886 O\n0.687434 0.049934 0.367886 O\n0.549934 0.187434 0.367886 O\n0.817953 0.180453 0.367886 O\n0.049934 0.680453 0.367886 O\n0.317953 0.687434 0.367886 O\n0.486862 0.821161 0.402022 O\n0.915160 0.580862 0.402022 O\n0.415160 0.321161 0.402022 O\n0.986862 0.080862 0.402022 O\n0.580862 0.486862 0.402022 O\n0.821161 0.915160 0.402022 O\n0.080862 0.415160 0.402022 O\n0.321161 0.986862 0.402022 O\n0.513138 0.178839 0.597978 O\n0.084840 0.419138 0.597978 O\n0.584840 0.678839 0.597978 O\n0.013138 0.919138 0.597978 O\n0.419138 0.513138 0.597978 O\n0.178839 0.084840 0.597978 O\n0.919138 0.584840 0.597978 O\n0.678839 0.013138 0.597978 O\n0.621452 0.121452 0.522583 O\n0.901132 0.401132 0.522583 O\n0.401132 0.621452 0.522583 O\n0.121452 0.901132 0.522583 O\n0.378548 0.878548 0.477417 O\n0.098868 0.598868 0.477417 O\n0.598868 0.378548 0.477417 O\n0.878548 0.098868 0.477417 O\n",
"nsites": 164,
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"elements": [
"Rb",
"Nd",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Nd-O-Rb-Te",
"density": 5.166410963223149,
"density_atomic": 0.04579872276353485,
"volume": 3580.8858872932924,
"volume_molar": 13.14914564559616,
"formula_full": "Rb14 Nd22 Te24 Br32 O72",
"formula_reduced": "Rb7Nd11Te12(Br4O9)4",
"formula_anonymous": "A7B11C12D16E36",
"energy": -994.5970351,
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"updated_at": "2021-11-28T01:36:42.715000Z",
"spacegroup": 140
},
{
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"id": "mp-744690",
"created_at": "2022-09-04T14:44:49.222396Z",
"structure_string": "Na3 Li9 Ti6 Fe6 P18 O72\n1.0\n8.501383 0.000000 0.000000\n-4.248488 7.883648 0.000000\n-0.014919 -1.018333 20.986354\nNa Li Ti Fe P O\n3 9 6 6 18 72\ndirect\n0.345857 0.688504 0.663000 Na\n0.334496 0.668360 0.163937 Na\n0.675771 0.351181 0.333681 Na\n0.127756 0.621670 0.782516 Li\n0.582910 0.537397 0.696350 Li\n0.761772 0.766944 0.912979 Li\n0.460427 0.290670 0.449596 Li\n0.913481 0.202047 0.367433 Li\n0.080000 0.418617 0.572642 Li\n0.812663 0.967990 0.105847 Li\n0.234612 0.889675 0.025059 Li\n0.416601 0.086371 0.241442 Li\n0.189719 0.382054 0.952161 Ti\n0.473865 0.953883 0.881405 Ti\n0.529843 0.057208 0.614964 Ti\n0.860411 0.722893 0.287399 Ti\n0.131815 0.268396 0.716441 Ti\n0.142267 0.281365 0.214781 Ti\n0.810174 0.618119 0.547294 Fe\n0.866318 0.734378 0.783607 Fe\n0.208650 0.411505 0.449921 Fe\n0.471786 0.941438 0.382286 Fe\n0.536478 0.075725 0.114088 Fe\n0.807457 0.615415 0.047989 Fe\n0.904220 0.094891 0.847717 P\n0.288597 0.996619 0.748081 P\n0.473272 0.242710 0.987277 P\n0.863919 0.431396 0.676177 P\n0.052026 0.671464 0.917775 P\n0.239896 0.766358 0.512621 P\n0.426582 0.575900 0.821325 P\n0.622529 0.668442 0.416213 P\n0.804430 0.900140 0.653716 P\n0.196510 0.100139 0.344335 P\n0.385980 0.341767 0.585386 P\n0.576385 0.434681 0.180713 P\n0.759296 0.245001 0.485214 P\n0.958030 0.336996 0.081841 P\n0.138320 0.574024 0.320266 P\n0.522504 0.762318 0.010169 P\n0.717020 0.003334 0.249247 P\n0.094266 0.905463 0.155234 P\n0.384684 0.728500 0.824466 O\n0.572076 0.846910 0.944509 O\n0.239414 0.832805 0.927708 O\n0.987190 0.190203 0.910898 O\n0.704874 0.050084 0.843364 O\n0.004391 0.210823 0.792409 O\n0.409746 0.975855 0.698636 O\n0.373479 0.026842 0.815817 O\n0.526835 0.141181 0.937369 O\n0.719208 0.245443 0.664735 O\n0.038899 0.442841 0.707237 O\n0.068861 0.515858 0.936148 O\n0.262704 0.152462 0.733605 O\n0.303958 0.243489 0.963145 O\n0.712301 0.392434 0.489846 O\n0.628083 0.420756 0.997628 O\n0.922480 0.514022 0.611180 O\n0.793902 0.522114 0.723289 O\n0.980395 0.645376 0.848268 O\n0.567978 0.501973 0.599757 O\n0.325511 0.855143 0.578532 O\n0.924626 0.703384 0.962341 O\n0.042646 0.718147 0.507890 O\n0.320107 0.451896 0.872188 O\n0.341896 0.885209 0.460071 O\n0.627313 0.629886 0.829988 O\n0.743280 0.640177 0.366176 O\n0.362289 0.491088 0.752361 O\n0.109095 0.829871 0.745055 O\n0.700222 0.693833 0.483426 O\n0.877153 0.821736 0.604616 O\n0.749412 0.799941 0.715741 O\n0.052082 0.913846 0.332940 O\n0.922048 0.931121 0.844026 O\n0.375042 0.117634 0.371219 O\n0.401762 0.182985 0.601439 O\n0.605076 0.822783 0.397762 O\n0.635757 0.906702 0.630491 O\n0.065097 0.065591 0.160518 O\n0.952656 0.087733 0.669877 O\n0.245683 0.182590 0.277704 O\n0.124618 0.188788 0.391249 O\n0.314598 0.317368 0.515992 O\n0.904777 0.163575 0.259158 O\n0.658338 0.518511 0.246452 O\n0.248464 0.364306 0.629812 O\n0.376274 0.396550 0.179275 O\n0.654954 0.119022 0.537069 O\n0.668389 0.550958 0.126896 O\n0.959625 0.297572 0.493674 O\n0.076385 0.309878 0.033023 O\n0.697572 0.161845 0.416602 O\n0.442831 0.496998 0.409320 O\n0.049276 0.362347 0.149352 O\n0.194453 0.481179 0.267212 O\n0.087677 0.468084 0.380479 O\n0.380897 0.575867 0.000509 O\n0.259874 0.600612 0.511778 O\n0.698922 0.778660 0.038758 O\n0.731526 0.846797 0.269023 O\n0.941198 0.495507 0.071141 O\n0.963366 0.569655 0.297470 O\n0.288411 0.755251 0.328200 O\n0.447231 0.849352 0.058433 O\n0.641600 0.966794 0.179475 O\n0.589925 0.040093 0.292576 O\n0.988975 0.784766 0.207279 O\n0.293833 0.947298 0.163805 O\n0.028854 0.826606 0.087329 O\n0.778068 0.169123 0.080408 O\n0.418721 0.138038 0.048483 O\n0.580579 0.262550 0.177935 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Na-O-P-Ti",
"density": 2.9079977029022204,
"density_atomic": 0.08104963245229087,
"volume": 1406.5455517901955,
"volume_molar": 7.43018885809862,
"formula_full": "Na3 Li9 Ti6 Fe6 P18 O72",
"formula_reduced": "NaLi3Ti2Fe2(PO4)6",
"formula_anonymous": "AB2C2D3E6F24",
"energy": -864.37584651,
"energy_per_atom": -7.582244267631578,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -801.37584651,
"band_gap": 2.2378,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.117928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.178000Z",
"spacegroup": 1
}
]
}